General Information of the Compound
Compound ID
CP0497478
Compound Name
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-methyl-4-phenylimidazolidin-2-one
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Structure
Formula
C21H20F6N2O2
Molecular Weight
446.391
Canonical SMILES
C[C@@H](OC[C@]1(CN(C)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C21H20F6N2O2/c1-13(14-8-16(20(22,23)24)10-17(9-14)21(25,26)27)31-12-19(11-29(2)18(30)28-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,28,30)/t13-,19-/m1/s1
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InChIKey
LLSCCRZEAHDGPJ-BFUOFWGJSA-N
Physicochemical Property
logP
5.3523
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44407938
ChEMBL ID
CHEMBL380931
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.5 nM
   TI
   LI
   LO
   TS